SnClF

弹性数据 ELA

MP-ID: mp-989192 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

SnClF

MP-ID

mp-989192

Elements

Sites

Density

4.7495

g/cm³

Volume

121.08

Å³

Cell a

4.0550

Cell b

4.0550

Cell c

7.3639

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.02	7.3639	19.9	(0,0,1)
24.17	3.6819	31.9	(0,0,2)
25.07	3.5521	100.0	(1,0,1)
31.19	2.8673	75.0	(1,1,0)
32.86	2.7259	70.7	(1,0,2)
36.61	2.4546	2.1	(0,0,3)
39.85	2.2623	71.4	(1,1,2)
43.08	2.0999	25.8	(1,0,3)
44.70	2.0275	45.1	(2,0,0)
46.46	1.9548	3.1	(2,0,1)
48.84	1.8647	14.9	(1,1,3)
51.45	1.7760	17.9	(2,0,2)
51.93	1.7608	31.9	(2,1,1)
54.76	1.6763	28.7	(1,0,4)
56.57	1.6268	28.6	(2,1,2)
59.10	1.5632	3.0	(2,0,3)
63.13	1.4728	5.1	(0,0,5)
63.81	1.4586	16.3	(2,1,3)
65.06	1.4337	14.3	(2,2,0)
67.68	1.3843	1.8	(1,0,5)
68.89	1.3629	1.3	(2,0,4)
70.49	1.3360	7.6	(2,2,2)
70.88	1.3295	6.8	(3,0,1)
72.10	1.3101	8.6	(1,1,5)

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Energy Properties

Formation Energy/atom

-1.75907

eV/atom

Energy/atom

-4.34997

eV/atom

Energy above Hull

0.2290

eV/atom

Uncorrected Energy

-4.1960

eV/atom

Volume/atom

20.18

Å³

c/a Ratio

1.8160

Electronic Properties

Metallic

Non-metal

Band Gap

2.549

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0028

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

39.388

GPa

G_VRH

18.433

GPa

Young's Modulus E

47.837

GPa

Poisson Ratio ν

0.298

Pugh Ratio K/G

2.137

Vickers Hardness Est.

1.525

GPa

Ductility

Brittle

Anisotropy

1.314

Lame λ

27.099

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.3140

Homogeneous Poisson ν

0.2980

Debye Temperature

272.7

Sound Velocity

2,199.8

m/s

Homogeneity

0.2980

Related Tasks

Related computation task IDs (6)

aaacmxqc aaadopao aaadwcyl aaadysqv aaaeozly aaafbllt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989192

Reference Citation

The crystal structure and related material properties of SnClF were obtained from the Materials Project database (MP-ID: mp-989192, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_SnClF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05497800
_cell_length_b   4.05497800
_cell_length_c   7.36387000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnClF
_chemical_formula_sum   'Sn2 Cl2 F2'
_cell_volume   121.08298465
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Sn  Sn0  1  0.00000000  0.50000000  0.79639000  1.0
  Sn  Sn1  1  0.50000000  0.00000000  0.20361000  1.0
  Cl  Cl2  1  0.50000000  0.00000000  0.65063300  1.0
  Cl  Cl3  1  0.00000000  0.50000000  0.34936700  1.0
  F  F4  1  0.50000000  0.50000000  0.00000000  1.0
  F  F5  1  0.00000000  0.00000000  0.00000000  1.0

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